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4a0af1be39
bae20ea7 Merge pull request #45 from dlparkhurst/viscosity d18452f3 All test cases run. Fixed CALCULATED_VALUES and RATES in Amm.dat and phreeqc.dat 5c6d1c5a Tony's changes Mar 15, 2024 39130824 Tony's changes Mar 15, 2024 bc1f8f86 Tony's changes Mar 15, 2024 3318883e Tony's Mar 15, changes. 77038cb6 modified NH3 from Tony's Amm.dat e510f752 Tony's changes 2/12/2024 git-subtree-dir: database git-subtree-split: bae20ea7e849a914e6abea15c71cdad69db68db7
195 lines
6.5 KiB
Plaintext
195 lines
6.5 KiB
Plaintext
# Concrete minerals for use with
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# DATABASE c:\phreeqc\database\pitzer.dat
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# Read this file in your input file with
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# INCLUDE$ c:\phreeqc\database\concrete_pz.dat
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PRINT; -reset false
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SOLUTION_MASTER_SPECIES
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Al Al(OH)4- 0 Al 26.9815
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H(0) H2 0 H
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O(0) O2 0 O
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SOLUTION_SPECIES
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Al(OH)4- = Al(OH)4-; -dw 1.04e-9 # dw from Mackin & Aller, 1983, GCA 47, 959
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2 H2O = O2 + 4 H+ + 4 e-; log_k -86.08; delta_h 134.79 kcal; -dw 2.35e-9
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2 H+ + 2 e- = H2; log_k -3.15; delta_h -1.759 kcal; -dw 5.13e-9
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PITZER # Using data from Weskolowski, 1992, GCA
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#Park & Englezos 99 The model Pitzer coeff's are different from pitzer.dat, data are everywhere below the calc'd osmotic from Weskolowski.
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-B0
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Al(OH)4- K+ -0.0669 0 0 8.24e-3
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Al(OH)4- Na+ -0.0289 0 0 1.18e-3
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-B1
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Al(OH)4- K+ 0.668 0 0 -1.93e-2
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Al(OH)4- Na+ 0.461 0 0 -2.33e-3
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-C0
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Al(OH)4- K+ 0.0499 0 0 -3.63e-3
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Al(OH)4- Na+ 0.0073 0 0 -1.56e-4
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-THETA
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Al(OH)4- Cl- -0.0233 0 0 -8.11e-4
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Al(OH)4- OH- 0.0718 0 0 -7.29e-4
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# Al(OH)4- SO4-2 -0.012
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-PSI
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Al(OH)4- Cl- K+ 0.0009 0 0 9.94e-4
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Al(OH)4- Cl- Na+ 0.0048 0 0 1.32e-4
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Al(OH)4- OH- Na+ -0.0048 0 0 1.00e-4
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Al(OH)4- OH- K+ 0 0 0 0
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Al(OH)4- K+ Na+ 0 0 0 0
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END
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# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O.
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# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura.
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# #
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# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations:
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# SURFACE_MASTER_SPECIES
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# Sura Sura+
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# SURFACE_SPECIES
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# Sura+ = Sura+
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# SOLUTION 1
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# pH 7 charge
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# REACTION 1
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# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20
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# SAVE solution 2
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# END
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# RATES
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# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al...
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# 10 tot_ss = 2 * equi("AFmsura")
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# 20 SAVE (m - tot_ss) * time
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# -end
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# USE solution 2
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# EQUILIBRIUM_PHASES 2
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# AFmsura 0 0
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# KINETICS 2
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# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30
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# SURFACE 2
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# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1
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# END
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PHASES
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O2(g)
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O2 = O2; -log_k -2.8983
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-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
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H2(g)
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H2 = H2; -log_k -3.1050
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-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
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Portlandite # Reardon, 1990
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Ca(OH)2 = Ca+2 + 2 OH-
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-log_k -5.19; -Vm 33.1
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Gibbsite
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Al(OH)3 + OH- = Al(OH)4-
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-log_k -1.123; -Vm 32.2
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-analyt -7.234 1.068e-2 0 1.1829 # data from Wesolowski, 1992, GCA 56, 1065
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# AFm with a single exchange site...
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OH-AFm # Appelo, 2021
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Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O
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-log_k -12.84; -Vm 185
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OH-AFmsura
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Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O
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-log_k -12.74; -Vm 185
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Cl-AFm # Friedel's salt. Appelo, 2021
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Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O
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-log_k -13.68; -Vm 136
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Cl-AFmsura
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Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O
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-log_k -13.59; -Vm 136
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# AFm with a double exchange site...
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SO4-AFm # Monosulfoaluminate. Appelo, 2021
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Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O
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-log_k -29.15; -Vm 309
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SO4-AFmsura
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Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 SO4-2 + 4 OH- + 6 H2O
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-log_k -28.88; -Vm 309
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SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021
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Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O
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-log_k -27.24; -Vm 340
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SO4-OH-AFmsura
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Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O
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-log_k -26.94; -Vm 340
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CO3-AFm # Monocarboaluminate. Appelo, 2021
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Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O
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-log_k -31.32; -Vm 261
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CO3-AFmsura
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Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 CO3-2 + 4 OH- + 5 H2O
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-log_k -31.05; -Vm 261
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CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021
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Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O
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-log_k -29.06; -Vm 284
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CO3-OH-AFmsura
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Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O
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-log_k -28.84; -Vm 284
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SO4-Cl-AFm # Kuzel's salt. Appelo, 2021
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Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O
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-log_k -28.52; -Vm 290
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SO4-Cl-AFmsura
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Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O
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-log_k -28.41; -Vm 290
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# No Fe(OH)4- in Pitzer...
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# SO4-AFem # Lothenbach 2019
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# Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O
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# -log_k -31.57; -Vm 321
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# CO3-AFem # Lothenbach 2019
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# Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O
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# -log_k -34.59; -Vm 292
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# CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O??
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# Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O
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# -log_k -30.83; -Vm 273
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Ettringite # Matschei, 2007, fig. 27
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Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O
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-log_k -44.8; -Vm 707
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-analyt 334.09 0 -26251 -117.57 # 5 - 75 C
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CO3-ettringite # Matschei, 2007, tbl 13
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Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O;
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-log_k -46.50; -Vm 652
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C2AH8 # Matschei, fig. 19
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Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
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-log_k -13.55; -Vm 184
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-analyt -225.37 -0.12380 0 100.522 # 1 - 50 <20>C
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CAH10 # Matschei, fig. 19
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CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
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-log_k -7.60; -Vm 194
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-delta_h 43.2 # 1 - 20 <20>C
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Hydrogarnet_Al # Matschei, 2007, Table 5
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(CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
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-log_k -20.84; -Vm 150
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# -analyt -20.64 -0.002 0 0.16 # 5 - 105 <20>C
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# -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
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Hydrogarnet_Si # Matschei, 2007, Table 6
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Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
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-log_k -33.69; -Vm 143
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-analyt -476.84 -0.2598 0 210.38 # 5 - 85 <20>C
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Jennite # CSH2.1. Lothenbach 2019
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Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
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-log_k -13.12; -Vm 78.4
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Tobermorite-I # Lothenbach 2019
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CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4-
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-log_k -6.80; -Vm 70.4
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Tobermorite-II # Lothenbach 2019
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Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4-
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-log_k -7.99; -Vm 58.7
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PRINT; -reset true
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# Refs
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# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270
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# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506.
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# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. |